GENERAL INFO

Title: 000020072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.537292496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 3.6840 -0.0091 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7502 -95.1862 -111.4999 18.3901 -0.0398 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -746.537292894 Eh
Zero-point correction 0.244684 Eh
Thermal correction to Energy 0.258415 Eh
Thermal correction to Enthalpy 0.259359 Eh
Thermal correction to Gibbs Free Energy 0.203712 Eh
Sum of electronic and zero-point Energies -746.292609 Eh
Sum of electronic and thermal Energies -746.278878 Eh
Sum of electronic and thermal Enthalpies -746.277934 Eh
Sum of electronic and thermal Free Energies -746.333581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 3.6817 0.0095 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6442 -95.3527 -111.4997 -17.7949 -0.0451 -0.0026

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